data_AL4 # _chem_comp.id AL4 _chem_comp.name "(R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H19 N3 O5 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AL4623 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 369.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AL4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1BNQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal AL4 C3 C3 C 0 1 Y N N -5.411 2.130 15.994 -0.451 0.053 -2.632 C3 AL4 1 AL4 C9 C9 C 0 1 N N N -3.475 5.210 12.807 1.414 0.267 1.874 C9 AL4 2 AL4 C10 C10 C 0 1 N N R -3.090 3.910 13.561 1.698 -0.281 0.485 C10 AL4 3 AL4 C11 C11 C 0 1 N N N -3.357 7.428 13.813 0.340 -1.237 3.671 C11 AL4 4 AL4 C12 C12 C 0 1 N N N -2.114 7.294 14.671 0.168 -0.380 4.926 C12 AL4 5 AL4 C14 C14 C 0 1 N N N -1.898 9.614 15.144 -1.211 1.034 6.093 C14 AL4 6 AL4 C16 C16 C 0 1 N N N -1.499 2.973 11.882 4.053 -0.278 0.389 C16 AL4 7 AL4 O1A O1A O 0 1 N N N -5.369 0.906 18.247 -1.798 0.770 -4.671 O1A AL4 8 AL4 O2A O2A O 0 1 N N N -7.341 1.002 17.014 0.717 0.610 -4.825 O2A AL4 9 AL4 N21 N21 N 0 1 N N N -5.515 -0.474 16.348 -0.686 -1.402 -4.959 N21 AL4 10 AL4 S1 S1 S 0 1 N N N -5.940 0.817 16.946 -0.553 0.146 -4.388 S1 AL4 11 AL4 C4 C4 C 0 1 Y N N -4.277 2.209 15.236 0.645 -0.057 -1.846 C4 AL4 12 AL4 C5 C5 C 0 1 Y N N -4.138 3.391 14.562 0.514 -0.119 -0.455 C5 AL4 13 AL4 C6 C6 C 0 1 Y N N -5.203 4.236 14.856 -0.760 -0.049 0.016 C6 AL4 14 AL4 S2 S2 S 0 1 Y N N -6.367 3.554 15.902 -1.769 0.082 -1.424 S2 AL4 15 AL4 S7 S7 S 0 1 N N N -5.346 5.867 14.338 -1.218 -0.083 1.711 S7 AL4 16 AL4 O3B O3B O 0 1 N N N -6.344 5.933 13.332 -2.017 -1.245 1.888 O3B AL4 17 AL4 O4B O4B O 0 1 N N N -5.757 6.725 15.385 -1.588 1.244 2.057 O4B AL4 18 AL4 N8 N8 N 0 1 N N N -3.959 6.120 13.837 0.240 -0.386 2.482 N8 AL4 19 AL4 N15 N15 N 0 1 N N N -2.809 2.905 12.539 2.853 0.428 -0.079 N15 AL4 20 AL4 O13 O13 O 0 1 N N N -1.315 8.456 14.544 -1.112 0.253 4.900 O13 AL4 21 AL4 C17 C17 C 0 1 N N N -1.266 1.844 10.868 5.293 0.332 -0.265 C17 AL4 22 AL4 H91 1H9 H 0 1 N N N -2.650 5.631 12.185 2.285 0.098 2.508 H91 AL4 23 AL4 H92 2H9 H 0 1 N N N -4.196 5.049 11.972 1.229 1.339 1.803 H92 AL4 24 AL4 H10 H10 H 0 1 N N N -2.206 4.134 14.203 1.941 -1.340 0.567 H10 AL4 25 AL4 H111 1H11 H 0 0 N N N -4.041 8.248 14.130 -0.440 -1.997 3.640 H111 AL4 26 AL4 H112 2H11 H 0 0 N N N -3.160 7.818 12.787 1.317 -1.720 3.691 H112 AL4 27 AL4 H121 1H12 H 0 0 N N N -2.361 7.069 15.734 0.243 -1.012 5.811 H121 AL4 28 AL4 H122 2H12 H 0 0 N N N -1.542 6.365 14.438 0.949 0.380 4.957 H122 AL4 29 AL4 H141 1H14 H 0 0 N N N -1.268 10.529 15.044 -2.176 1.539 6.117 H141 AL4 30 AL4 H142 2H14 H 0 0 N N N -2.923 9.793 14.743 -1.119 0.383 6.962 H142 AL4 31 AL4 H143 3H14 H 0 0 N N N -2.148 9.421 16.213 -0.412 1.776 6.108 H143 AL4 32 AL4 H161 1H16 H 0 0 N N N -1.346 3.969 11.405 3.982 -1.332 0.120 H161 AL4 33 AL4 H162 2H16 H 0 0 N N N -0.679 3.001 12.637 4.130 -0.183 1.472 H162 AL4 34 AL4 HNL1 1HNL H 0 0 N N N -5.831 -1.259 16.917 -0.755 -1.564 -5.913 HNL1 AL4 35 AL4 HNL2 2HNL H 0 0 N N N -4.507 -0.503 16.191 -0.695 -2.148 -4.339 HNL2 AL4 36 AL4 H4 H4 H 0 1 N N N -3.539 1.391 15.173 1.626 -0.096 -2.296 H4 AL4 37 AL4 HNF HNF H 0 1 N N N -3.545 2.922 11.833 2.869 1.342 0.347 HNF AL4 38 AL4 H171 1H17 H 0 0 N N N -0.270 1.895 10.368 6.183 -0.191 0.082 H171 AL4 39 AL4 H172 2H17 H 0 0 N N N -1.418 0.847 11.344 5.216 0.238 -1.348 H172 AL4 40 AL4 H173 3H17 H 0 0 N N N -2.086 1.815 10.113 5.364 1.386 0.002 H173 AL4 41 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal AL4 C3 S1 SING N N 1 AL4 C3 C4 DOUB Y N 2 AL4 C3 S2 SING Y N 3 AL4 C9 C10 SING N N 4 AL4 C9 N8 SING N N 5 AL4 C9 H91 SING N N 6 AL4 C9 H92 SING N N 7 AL4 C10 C5 SING N N 8 AL4 C10 N15 SING N N 9 AL4 C10 H10 SING N N 10 AL4 C11 C12 SING N N 11 AL4 C11 N8 SING N N 12 AL4 C11 H111 SING N N 13 AL4 C11 H112 SING N N 14 AL4 C12 O13 SING N N 15 AL4 C12 H121 SING N N 16 AL4 C12 H122 SING N N 17 AL4 C14 O13 SING N N 18 AL4 C14 H141 SING N N 19 AL4 C14 H142 SING N N 20 AL4 C14 H143 SING N N 21 AL4 C16 N15 SING N N 22 AL4 C16 C17 SING N N 23 AL4 C16 H161 SING N N 24 AL4 C16 H162 SING N N 25 AL4 O1A S1 DOUB N N 26 AL4 O2A S1 DOUB N N 27 AL4 N21 S1 SING N N 28 AL4 N21 HNL1 SING N N 29 AL4 N21 HNL2 SING N N 30 AL4 C4 C5 SING Y N 31 AL4 C4 H4 SING N N 32 AL4 C5 C6 DOUB Y N 33 AL4 C6 S2 SING Y N 34 AL4 C6 S7 SING N N 35 AL4 S7 O3B DOUB N N 36 AL4 S7 O4B DOUB N N 37 AL4 S7 N8 SING N N 38 AL4 N15 HNF SING N N 39 AL4 C17 H171 SING N N 40 AL4 C17 H172 SING N N 41 AL4 C17 H173 SING N N 42 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor AL4 SMILES ACDLabs 10.04 "O=S(=O)(c1sc2c(c1)C(NCC)CN(CCOC)S2(=O)=O)N" AL4 SMILES_CANONICAL CACTVS 3.341 "CCN[C@H]1CN(CCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O" AL4 SMILES CACTVS 3.341 "CCN[CH]1CN(CCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O" AL4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN[C@H]1C[N@](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOC" AL4 SMILES "OpenEye OEToolkits" 1.5.0 "CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOC" AL4 InChI InChI 1.03 "InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m0/s1" AL4 InChIKey InChI 1.03 XACIEZJJSXJZMD-VIFPVBQESA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier AL4 "SYSTEMATIC NAME" ACDLabs 10.04 "(4R)-4-(ethylamino)-2-(2-methoxyethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" AL4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4R)-4-ethylamino-2-(2-methoxyethyl)-1,1-dioxo-3,4-dihydrothieno[4,5-e][1,2]thiazine-6-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AL4 "Create component" 1999-07-08 RCSB AL4 "Modify descriptor" 2011-06-04 RCSB AL4 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AL4 _pdbx_chem_comp_synonyms.name AL4623 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##